Molecule

ID:87739

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅BN₂O₃
Molecular Mass
304.1923
Exact Mass
304.19582307
Charge
0
InChI
InChI=1S/C16H25BN2O3/c1-11(2)18-14(20)19-13-9-7-12(8-10-13)17-21-15(3,4)16(5,6)22-17/h7-11H,1-6H3,(H2,18,19,20)
InChIKey
GMMSXWMQBQDLFH-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
Isomeric Smiles
B1(c2ccc(cc2)NC(=O)NC(C)C)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
Acid pKa
12.730215
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.9568
LogD (pH = 7.4)
3.956798
Log P
3.9568
Molar Refractivity
83.3169
Polarizability
33.695316
Polar Surface Area
59.59
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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